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Title: A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4922489· OSTI ID:1228638
 [1];  [2];  [3]
  1. CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA
  2. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Department of Chemistry, University of California, Berkeley, California 94720, USA, Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, USA
  3. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, USA
+ Show Author Affiliations

Sponsoring Organization:
USDOE
OSTI ID:
1228638
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 142 Journal Issue: 24; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 128 works
Citation information provided by
Web of Science

References (58)

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes journal February 2004
Generalized Gradient Approximation Made Simple journal October 1996
Libxc: A library of exchange and correlation functionals for density functional theory journal October 2012
Beyond time-dependent exact exchange: The need for long-range correlation journal April 2006
Coupled cluster response functions journal September 1990
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional journal April 2014
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles journal March 2012
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors journal May 1998
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules journal August 2014
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory journal October 2011
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory journal July 1996
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
High Accuracy Many-Body Calculational Approaches for Excitations in Molecules journal January 2001
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Excitation energies along a range-separated adiabatic connection journal July 2014
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 journal April 2008
TD-DFT benchmarks: A review journal April 2013
Fully optimized contracted Gaussian basis sets for atoms Li to Kr journal August 1992
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications journal March 2011
Time-Dependent Density Functional Response Theory for Molecules book November 1995
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra journal December 2003
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene journal June 2013
Coupled-cluster theory in quantum chemistry journal February 2007
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach journal October 2011
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives journal May 2012
Insights into Current Limitations of Density Functional Theory journal August 2008
Benchmark of G W methods for azabenzenes journal December 2012
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory journal July 2003
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory journal May 2012
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies journal May 2012
Unified description of ground and excited states of finite systems: The self-consistent G W approach journal August 2012
A well-tempered density functional theory of electrons in molecules journal January 2007
Fully self-consistent GW calculations for molecules journal February 2010
Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory journal October 2010
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal December 1998
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions journal May 2012
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction journal September 2008
Fully self-consistent G W and quasiparticle self-consistent G W for molecules journal April 2014
Benchmarks of electronically excited states: Basis set effects on CASPT2 results journal November 2010
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide journal November 2013
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes journal March 2004
Benchmarking the Starting Points of the GW Approximation for Molecules journal December 2012
Time-dependent density-functional theory for extended systems journal February 2007
Electron-Hole Excitations in Semiconductors and Insulators journal September 1998
Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules journal July 2012
Second-order perturbation theory with a CASSCF reference function journal July 1990
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation journal June 2014
Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering journal January 1998
Quantitative molecular orbital energies within a G0W0 approximation journal September 2012
Local-field and excitonic effects in the optical spectrum of a covalent crystal journal November 1975
First-principles GW calculations for DNA and RNA nucleobases journal March 2011
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals journal April 2012
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Time-Dependent Density Functional Theory journal June 2004
Application of the Green’s functions method to the study of the optical properties of semiconductors journal December 1988
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional journal August 2011

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